7th Users' Conference of IT4Innovations

Session

User's Talks V

31 Oct 2023, 11:00

atrium (IT4Innovations)

171. Interatomic interactions in the vicinity of lattice defects in intermetallics

Martin Zelený (Faculty of Mechanical Engineering, Brno University of Technology)

31/10/2023, 11:00

Users' talks

User's talk

Thermodynamic stability of metallic materials and their many properties are strongly affected by presence of defects in crystal lattices. An analysis of changes in interatomic bonding induced by defects is required to reveal the exact nature of defect-related phenomena. Ab initio atomistic simulations based on density functional theory are an ideal tool for such task. Information about “bond...

174. Magneto-elastic properties calculation via computational high-throughput approach

Dominik Legut (IT4I)

31/10/2023, 11:20

Users' talks

User's talk

Magnetostriction is a physical phenomenon in which the process of magnetization induces a change in shape or dimension of a magnetic material. Nowadays, materials with large magnetostriction are used in many electromagnetic microdevices as actuators and sensors. By contrast, magnetic materials with extremely low magnetostriction are required in applications such as for electric transformers....

182. Structural Tuning of Band Gap in Doped Diamonds

Matúš Kaintz (Czech Technical University in Prague)

31/10/2023, 11:40

Users' talks

User's talk

Diamond-based compounds own a large band gap about the Fermi level making them ideal candidate materials to build nanoengineered devices with wide applicability in nanophotonics, optomechanics, photovoltaics and electronics. However, the band gap must be suitably tuned for each target application.

With this aim, we performed quantum mechanical simulations of diamond-based materials doped...